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Summary Geometry Related PDB entries

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Summary

Name:	(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
Formula:	C33 H30 Cl F N6 O2
Formal charge:	0
Formula weight:	597.082 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	Nalpha-{4-[4-(4-chlorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits	1.9.2	4-[4-(4-chlorophenyl)piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(Cl)cc3)CC4)Cc6c5ccccc5nc6
InChI	InChI	1.03	InChI=1S/C33H30ClFN6O2/c34-23-5-7-25(8-6-23)40-15-17-41(18-16-40)26-9-10-28(29(35)20-26)32(42)39-31(33(43)38-24-11-13-36-14-12-24)19-22-21-37-30-4-2-1-3-27(22)30/h1-14,20-21,31,37H,15-19H2,(H,39,42)(H,36,38,43)/t31-/m1/s1
InChIKey	InChI	1.03	JVZAEFLHUYIXPY-WJOKGBTCSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
SMILES	CACTVS	3.385	Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl

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