OAP

4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where OAP is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	1
Bond Count	75
Aromatic Bond Count	18

2D diagram of OAP

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(4S)-4-(7-phenylheptanoylamino)-5-[4-(phenylmethyl)phenyl]sulfanyl-pentanoic acid
Formula	C₃₁ H₃₇ N O₃ S
Molecular Weight	503.695
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)CSc2ccc(cc2)Cc3ccccc3
SMILES	CACTVS	3.341	OC(=O)CC[CH](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCCCCCC(=O)NC(CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3
Canonical SMILES	CACTVS	3.341	OC(=O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3
InChI	InChI	1.03	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	InChI	1.03	BLFSPSZATDQQMK-NDEPHWFRSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1234914
PubChem	127885
ChEMBL	CHEMBL1234914

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.