Structural Complex
Chemical ID: A1DJ3
IUPAC Name: (2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1P,7S,9R,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]acetamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCCCc2c(-c3cccnc3)[nH]c3ccc(cc23)-c2csc(n2)C[C@H](NC(=O)[C@H](C2CCCC2)N2CC[C@]3(CCN(C(=O)CCC4CC4)C3)C2=O)C(=O)N2CCC[C@@H]1N2
InChI: InChI=1S/C47H56N8O6S/c56-40(16-13-29-11-12-29)53-21-17-47(28-53)18-22-54(46(47)60)42(30-6-1-2-7-30)43(57)51-37-25-39-49-38(27-62-39)31-14-15-35-34(24-31)33(41(50-35)32-8-3-19-48-26-32)9-5-23-61-45(59)36-10-4-20-55(52-36)44(37)58/h3,8,14-15,19,24,26-27,29-30,36-37,42,50,52H,1-2,4-7,9-13,16-18,20-23,25,28H2,(H,51,57)/t36-,37-,42-,47-/m0/s1
InChI Key: MPBXIFNPSCSBFY-PKHXTLDKSA-N
Physiochemical Descriptor:
Formula: C54 H71 N9 O8 S
Molecular weight: 1006.262
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 72
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1P,7S,9R,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]acetamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[(5~{S})-7-[(2~{R},3~{S})-2-azanyl-3-cyclopropyl-3-oxidanyl-propanoyl]-1-oxidanylidene-2,7-diazaspiro[4.4]nonan-2-yl]-2-cyclopentyl-~{N}-[(7~{S},13~{S})-21-ethyl-20-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-17,17-dimethyl-8,14-bis(oxidanylidene)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.1^{2,5}.1^{9,13}.0^{22,26}]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(C1CC1)C(N)C(=O)N1CCC2(C1)CCN(C2=O)C(C1CCCC1)C(=O)NC1Cc2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2
InChI InChI 1.06 InChI=1S/C54H71N9O8S/c1-6-61-41-18-17-34-25-36(41)37(46(61)35-13-9-21-56-44(35)31(2)70-5)27-53(3,4)30-71-51(68)38-14-10-22-63(59-38)49(66)39(26-42-57-40(34)28-72-42)58-48(65)45(32-11-7-8-12-32)62-24-20-54(52(62)69)19-23-60(29-54)50(67)43(55)47(64)33-15-16-33/h9,13,17-18,21,25,28,31-33,38-39,43,45,47,59,64H,6-8,10-12,14-16,19-20,22-24,26-27,29-30,55H2,1-5H3,(H,58,65)/t31-,38-,39-,43+,45-,47-,54-/m0/s1
InChIKey InChI 1.06 ZXAZAWDRMRTYPQ-FTRRDILOSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H](C6CCCC6)N7CC[C@]8(CCN(C8)C(=O)[C@H](N)[C@@H](O)C9CC9)C7=O)c1c%10cccnc%10[C@H](C)OC
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C6CCCC6)N7CC[C]8(CCN(C8)C(=O)[CH](N)[CH](O)C9CC9)C7=O)c1c%10cccnc%10[CH](C)OC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C7CCCC7)N8CC[C@@]9(C8=O)CCN(C9)C(=O)[C@@H]([C@H](C1CC1)O)N)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C7CCCC7)N8CCC9(C8=O)CCN(C9)C(=O)C(C(C1CC1)O)N)(C)C
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