Structural Complex
Chemical ID: A1CG2
IUPAC Name: 2-[(6S,13S)-6-[(2-{(1S,2R)-1-[(N-{2-[(1S)-1-amino-2-hydroxyethyl]-1,3-thiazole-4-carbonyl}-L-threonyl)amino]-2-hydroxypropyl}-1,3-thiazole-4-carbonyl)amino]-18-methyl-3,11,16-trioxo-1,3,4,5,6,11,12,13,14,16-decahydro-10,7-(azeno)-17,19-epimino-2,15,8,12-benzodioxathiazacycloicosin-13-yl]-1,3-thiazole-4-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)c1cscn1)NCc1nc(C(=O)N[C@H]2CCC(=O)OCc3cccc4[nH]c(cc34)C(=O)OC[C@@H](c3nccs3)NC(=O)c3csc2n3)cs1
InChI: InChI=1S/C34H29N9O8S4/c44-26(9-37-29(46)23-13-52-16-38-23)36-10-27-40-24(14-54-27)30(47)41-20-4-5-28(45)50-11-17-2-1-3-19-18(17)8-21(39-19)34(49)51-12-22(32-35-6-7-53-32)42-31(48)25-15-55-33(20)43-25/h1-3,6-8,13-16,20,22,39H,4-5,9-12H2,(H,36,44)(H,37,46)(H,41,47)(H,42,48)/t20-,22-/m0/s1
InChI Key: QMYXCCRPURNKRX-UNMCSNQZSA-N
Physiochemical Descriptor:
Formula: C42 H44 N10 O13 S4
Molecular weight: 1025.118
Hydrogen Bond Acceptor: 22
Hydrogen Bond Donor: 10
Rotatable Bonds: 20
Heavy Atoms: 69
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-[(6S,13S)-6-[(2-{(1S,2R)-1-[(N-{2-[(1S)-1-amino-2-hydroxyethyl]-1,3-thiazole-4-carbonyl}-L-threonyl)amino]-2-hydroxypropyl}-1,3-thiazole-4-carbonyl)amino]-18-methyl-3,11,16-trioxo-1,3,4,5,6,11,12,13,14,16-decahydro-10,7-(azeno)-17,19-epimino-2,15,8,12-benzodioxathiazacycloicosin-13-yl]-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 3.1.0.0 2-[(11~{S},18~{S})-11-[[2-[(1~{S},2~{R})-1-[[(2~{S},3~{R})-2-[[2-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]-1,3-thiazol-4-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-2-oxidanyl-propyl]-1,3-thiazol-4-yl]carbonylamino]-23-methyl-8,16,21-tris(oxidanylidene)-7,20-dioxa-13-thia-17,25,26-triazatetracyclo[20.2.1.1^{12,15}.0^{5,24}]hexacosa-1(24),2,4,12(26),14,22-hexaen-18-yl]-1,3-thiazole-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OCC(N)c1scc(n1)C(=O)NC(C(C)O)C(=O)NC(C(C)O)c1scc(n1)C(=O)NC1CCC(=O)OCc2cccc3[NH]c(c(C)c23)C(=O)OCC(NC(=O)c2csc1n2)c1nc(cs1)C(=O)O
InChI InChI 1.06 InChI=1S/C42H44N10O13S4/c1-16-29-19-5-4-6-21(29)44-30(16)42(63)65-11-23(39-50-27(15-68-39)41(61)62)46-34(58)24-13-67-38(48-24)22(7-8-28(56)64-10-19)45-33(57)25-14-69-40(49-25)32(18(3)55)52-36(60)31(17(2)54)51-35(59)26-12-66-37(47-26)20(43)9-53/h4-6,12-15,17-18,20,22-23,31-32,44,53-55H,7-11,43H2,1-3H3,(H,45,57)(H,46,58)(H,51,59)(H,52,60)(H,61,62)/t17-,18-,20+,22+,23+,31+,32+/m1/s1
InChIKey InChI 1.06 HVBCZPGWEUXHNE-BPOZVCBLSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)[C@H](NC(=O)c1csc(n1)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)c2scc(n2)C(=O)N[C@H]3CCC(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)OC[C@H](NC(=O)c6csc3n6)c7scc(n7)C(O)=O
SMILES CACTVS 3.385 C[CH](O)[CH](NC(=O)c1csc(n1)[CH](N)CO)C(=O)N[CH]([CH](C)O)c2scc(n2)C(=O)N[CH]3CCC(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)OC[CH](NC(=O)c6csc3n6)c7scc(n7)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2c3cccc2[nH]c1C(=O)OC[C@H](NC(=O)c4csc(n4)[C@H](CCC(=O)OC3)NC(=O)c5csc(n5)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)c6csc(n6)[C@H](CO)N)c7nc(cs7)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2c3cccc2[nH]c1C(=O)OCC(NC(=O)c4csc(n4)C(CCC(=O)OC3)NC(=O)c5csc(n5)C(C(C)O)NC(=O)C(C(C)O)NC(=O)c6csc(n6)C(CO)N)c7nc(cs7)C(=O)O
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