A1DEZ
Summary
| 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 |
| Formula: | C47 H58 N8 O13 |
| Formal charge: | 0 |
| Formula weight: | 943.009 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| 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 |
