Structural Complex
Chemical ID: A1DJR
IUPAC Name: (1M,9S,13S,16S,19S,21S,25S,32M)-33-ethyl-32-{2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-15,29,29-trimethyl-10-(1-methylcyclopropane-1-carbonyl)-16-(propan-2-yl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)[C@H]2CCN(C(=O)C3CC3)[C@@H]2COc2cc3cc(c2)-c2ccc4[nH]c(-c5cncc(N6CCNCC6)c5)c(c4c2)CCCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C3)N1
InChI: InChI=1S/C46H53N9O7/c56-41-25-49-43(57)35-9-13-54(44(58)28-5-6-28)40(35)26-62-33-18-27-17-30(21-33)29-7-8-37-36(22-29)34(42(51-37)31-20-32(24-48-23-31)53-14-10-47-11-15-53)3-2-16-61-46(60)38-4-1-12-55(52-38)45(59)39(19-27)50-41/h7-8,17-18,20-24,28,35,38-40,47,51-52H,1-6,9-16,19,25-26H2,(H,49,57)(H,50,56)/t35-,38-,39-,40+/m0/s1
InChI Key: HOPRZZQBHPYIGD-GEODFTHISA-N
Physiochemical Descriptor:
Formula: C59 H79 N9 O8
Molecular weight: 1042.314
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 76
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1M,9S,13S,16S,19S,21S,25S,32M)-33-ethyl-32-{2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-15,29,29-trimethyl-10-(1-methylcyclopropane-1-carbonyl)-16-(propan-2-yl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (9~{S},13~{S},16~{S},19~{S},25~{S})-33-ethyl-32-[2-[(1~{S})-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-15,29,29-trimethyl-10-(1-methylcyclopropyl)carbonyl-16-propan-2-yl-7,27-dioxa-10,15,18,21,33,39-hexazaheptacyclo[29.5.2.1^{2,6}.1^{4,19}.1^{21,25}.0^{9,13}.0^{34,38}]hentetraconta-1(37),2,4,6(41),31,34(38),35-heptaene-14,17,20,26-tetrone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC1(CC1)C(=O)N1CCC2C(=O)N(C)C(C(C)C)C(=O)NC3Cc4cc(cc(c4)OCC21)c1ccc2c(c1)c(CC(C)(C)COC(=O)C1CCCN(N1)C3=O)c(n2CC)c1cc(cnc1C(C)OC)N1CCN(C)CC1
InChI InChI 1.06 InChI=1S/C59H79N9O8/c1-11-66-48-15-14-38-29-43(48)45(52(66)44-30-40(32-60-50(44)36(4)74-10)65-23-21-63(8)22-24-65)31-58(5,6)34-76-56(72)46-13-12-19-68(62-46)55(71)47-27-37-25-39(38)28-41(26-37)75-33-49-42(16-20-67(49)57(73)59(7)17-18-59)54(70)64(9)51(35(2)3)53(69)61-47/h14-15,25-26,28-30,32,35-36,42,46-47,49,51,62H,11-13,16-24,27,31,33-34H2,1-10H3,(H,61,69)/t36-,42-,46-,47-,49+,51-/m0/s1
InChIKey InChI 1.06 IRFBPVYPKJYUSV-VQQZKAAQSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@@H]5Cc6cc(OC[C@@H]7[C@H](CCN7C(=O)C8(C)CC8)C(=O)N(C)[C@@H](C(C)C)C(=O)N5)cc3c6)c1c9cc(cnc9[C@H](C)OC)N%10CCN(C)CC%10
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH]5Cc6cc(OC[CH]7[CH](CCN7C(=O)C8(C)CC8)C(=O)N(C)[CH](C(C)C)C(=O)N5)cc3c6)c1c9cc(cnc9[CH](C)OC)N%10CCN(C)CC%10
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C)CC(COC(=O)[C@@H]6CCCN(N6)C(=O)[C@@H]7Cc8cc3cc(c8)OC[C@@H]9[C@H](CCN9C(=O)C1(CC1)C)C(=O)N([C@H](C(=O)N7)C(C)C)C)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)OC)N5CCN(CC5)C)CC(COC(=O)C6CCCN(N6)C(=O)C7Cc8cc3cc(c8)OCC9C(CCN9C(=O)C1(CC1)C)C(=O)N(C(C(=O)N7)C(C)C)C)(C)C
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