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Summary Geometry Related PDB entries

C4V

Summary

Name:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Formula:	C26 H35 N3 O3
Formal charge:	0
Formula weight:	437.574 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
OpenEye OEToolkits	2.0.6	(1~{R},2~{S})-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
InChI	InChI	1.03	InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
InChIKey	InChI	1.03	VZYCPKLOYXSKAB-FGZHOGPDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[C@H]3C[C@H]3C(O)=O
SMILES	CACTVS	3.385	CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)[C@H]3C[C@H]3C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O

222415

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