Structural Complex
Chemical ID: CI9
IUPAC Name: N-{[(1S)-1-carboxy-5-{4-[13-(2,4-dinitroanilino)-2,5,8,11-tetraoxatridecan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(NCCOCCOCCOCCOCc2c[nH]nn2)cc1
InChI: InChI=1S/C17H26N4O4/c1-2-4-16(5-3-1)18-6-7-22-8-9-23-10-11-24-12-13-25-15-17-14-19-21-20-17/h1-5,14,18H,6-13,15H2,(H,19,20,21)
InChI Key: AOVAGTLVRWAJRJ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H42 N8 O15
Molecular weight: 742.688
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 6
Rotatable Bonds: 29
Heavy Atoms: 52
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{[(1S)-1-carboxy-5-{4-[13-(2,4-dinitroanilino)-2,5,8,11-tetraoxatridecan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[[(2~{S})-6-[4-[2-[2-[2-[2-[(2,4-dinitrophenyl)amino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)C(CCC(=O)O)NC(=O)NC(CCCCn1cc(nn1)COCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)O
InChI InChI 1.06 InChI=1S/C29H42N8O15/c38-26(39)7-6-24(28(42)43)32-29(44)31-23(27(40)41)3-1-2-9-35-18-20(33-34-35)19-52-16-15-51-14-13-50-12-11-49-10-8-30-22-5-4-21(36(45)46)17-25(22)37(47)48/h4-5,17-18,23-24,30H,1-3,6-16,19H2,(H,38,39)(H,40,41)(H,42,43)(H2,31,32,44)/t23-,24-/m0/s1
InChIKey InChI 1.06 OZXNUTGMCCPZLB-ZEQRLZLVSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
SMILES CACTVS 3.385 OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 44604932
ZINC ZINC000098208744
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