C4Y Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API C4Y

1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea

Created:	2015-07-02
Last modified:	2016-07-20

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1 entries where C4Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
Systematic Name (OpenEye OEToolkits)	1-[(4-aminophenyl)methyl]-3-[2-oxidanylidene-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea
Formula	C20 H24 N4 O2
Molecular Weight	352.43
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3
SMILES	CACTVS	3.385	Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3)cc1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
Canonical SMILES	CACTVS	3.385	Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
InChI	InChI	1.03	InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
InChIKey	InChI	1.03	DBVKUBKWQMJAPI-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	121231456
ChEMBL	CHEMBL3799575

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