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BioLiP

PDB CCD ID: A1A4S
Number of entries in BioLiP: 1
Chemical formula: C34 H35 N5 O2 S
InChI: InChI=1S/C34H35N5O2S/c40-33(27-13-8-17-36-22-27)39-29(20-28-23-38-31-15-5-4-14-30(28)31)24-42-32(19-25-9-2-1-3-10-25)34(41)37-18-7-12-26-11-6-16-35-21-26/h1-6,8-11,13-17,21-23,29,32,38H,7,12,18-20,24H2,(H,37,41)(H,39,40)/t29-,32+/m0/s1
InChIKey: ABZLMAOSAJFABX-BHDXBOSCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5
ACDLabs 14.52O=C(NCCCc1cccnc1)C(Cc1ccccc1)SCC(NC(=O)c1cccnc1)Cc1c[NH]c2ccccc21
CACTVS 3.385O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5
CACTVS 3.385O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5
Name:N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide
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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