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BioLiP

PDB CCD ID: 79B
Number of entries in BioLiP: 2
Chemical formula: C33 H34 N4 O2
InChI: InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1
InChIKey: OOVVDXXXFLHSBX-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O
CACTVS 3.385OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
Name:11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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