ISDA: 11CI

A1DEZ
NA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DEZ

IUPAC Name: N~2~-acetyl-N~6~-{(4M)-3-carboxy-4-[(10aR)-6-hydroxy-3-oxo-4,10a-dihydro-3H-xanthen-9-yl]benzene-1-carbonyl}-D-lysyl-L-alanyl-D-alpha-glutaminyl-N-[(2R)-3-oxobutan-2-yl]-L-lysinamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1

InChI: InChI=1S/C19H12O2/c20-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)19(16)13-6-2-1-3-7-13/h1-12H

InChI Key: ZOQIUJKRSZQSNH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C47 H58 N8 O13

Molecular weight: 943.009

Hydrogen Bond Acceptor: 14

Hydrogen Bond Donor: 10

Rotatable Bonds: 31

Heavy Atoms: 68

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~2~-acetyl-N~6~-[(4M)-3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1-carbonyl]-D-lysyl-L-alanyl-D-alpha-glutaminyl-N-[(2R)-3-oxobutan-2-yl]-L-lysinamide
OpenEye OEToolkits	3.1.0.0	5-[[(5~{R})-5-acetamido-6-[[(2~{S})-1-[[(2~{R})-1-azanyl-5-[[(2~{S})-6-azanyl-1-oxidanylidene-1-[[(2~{R})-3-oxidanylidenebutan-2-yl]amino]hexan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-hexyl]carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(NC(C)=O)CCCCNC(=O)c1ccc(C=2c3ccc(O)cc3OC3=CC(=O)C=CC=23)c(c1)C(=O)O)C(N)=O
InChI	InChI	1.06	InChI=1S/C47H58N8O13/c1-24(26(3)56)51-46(65)37(9-5-7-19-48)54-40(60)18-17-35(42(49)61)55-43(62)25(2)52-45(64)36(53-27(4)57)10-6-8-20-50-44(63)28-11-14-31(34(21-28)47(66)67)41-32-15-12-29(58)22-38(32)68-39-23-30(59)13-16-33(39)41/h11-16,21-25,35-37,58H,5-10,17-20,48H2,1-4H3,(H2,49,61)(H,50,63)(H,51,65)(H,52,64)(H,53,57)(H,54,60)(H,55,62)(H,66,67)/t24-,25+,35-,36-,37+/m1/s1
InChIKey	InChI	1.06	RSJHTSPAGHRDHK-KXOAOMPMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)NC(C)=O)C(N)=O)C(C)=O
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](CCCCN)NC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](CCCCNC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)NC(C)=O)C(N)=O)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](C(=O)C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)c1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)NC(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C(=O)C)NC(=O)C(CCCCN)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCCCNC(=O)c1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)NC(=O)C

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