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BioLiP Library

PDB CCD ID: OAP
Number of entries in BioLiP: 6
Chemical formula: C31 H37 N O3 S
InChI: InChI=1S/C31H37NO3S/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)24-36-29-20-17-27(18-21-29)23-26-14-8-4-9-15-26/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKey: BLFSPSZATDQQMK-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCCCC(=O)NC(CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3
CACTVS 3.341OC(=O)CC[CH](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3
CACTVS 3.341OC(=O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3
ACDLabs 10.04O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)CSc2ccc(cc2)Cc3ccccc3
Name:4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID
ChEMBL: CHEMBL1234914
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)(download the PDF file).
  • 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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