![N8S N8S](https://data.pdbj.org/pdbjplus/data/cc/svg/N8S.svg) | N8S | 表記: | 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide | 組成式: | C26 H20 Cl F2 N7 O3 S | SMILES: | c5c(c2cc1c(ncnc1c(c2)C(Nc3c(Cl)ccc(c3F)NS(c4c(cccc4)F)(=O)=O)=O)N)c(C)nn5C | InChi: | InChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32) | 定義日: | 2019-05-08 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide |
|
![N94 N94](https://data.pdbj.org/pdbjplus/data/cc/svg/N94.svg) | N94 | 表記: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide | 組成式: | C19 H18 Cl F N6 O3 S | SMILES: | c3(ccc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)(=O)N4CCCC4 | InChi: | InChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24) | 定義日: | 2019-05-08 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide |
|
![N97 N97](https://data.pdbj.org/pdbjplus/data/cc/svg/N97.svg) | N97 | 表記: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide | 組成式: | C25 H22 Cl F3 N6 O3 S2 | SMILES: | c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O | InChi: | InChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14- | 定義日: | 2019-05-08 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide |
|
![RTQ RTQ](https://data.pdbj.org/pdbjplus/data/cc/svg/RTQ.svg) | RTQ | 表記: | (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone | 組成式: | C35 H45 N3 O8 | SMILES: | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC | InChi: | InChI=1S/C35H45N3O8/c1-43-29-17-15-23(19-30(29)44-2)14-16-28-25-11-8-12-26(20-25)45-22-32(40)36-21-31(39)37-33(24-9-4-3-5-10-24)34(41)38-18-7-6-13-27(38)35(42)46-28/h8,11-12,15,17,19-20,24,27-28,33H,3-7,9-10,13-14,16,18,21-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28+,33+/m0/s1 | 別名: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | 定義日: | 2020-10-20 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
|
![RTT RTT](https://data.pdbj.org/pdbjplus/data/cc/svg/RTT.svg) | RTT | 表記: | (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone | 組成式: | C37 H47 N3 O8 | SMILES: | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC | InChi: | InChI=1S/C37H47N3O8/c1-45-30-17-15-24(21-31(30)46-2)14-16-29-26-11-8-12-27(22-26)47-23-32(41)39-37(18-19-37)36(44)38-33(25-9-4-3-5-10-25)34(42)40-20-7-6-13-28(40)35(43)48-29/h8,11-12,15,17,21-22,25,28-29,33H,3-7,9-10,13-14,16,18-20,23H2,1-2H3,(H,38,44)(H,39,41)/t28-,29+,33+/m0/s1 | 別名: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone | 定義日: | 2020-10-20 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone |
|
![SDQ SDQ](https://data.pdbj.org/pdbjplus/data/cc/svg/SDQ.svg) | SDQ | 表記: | phenylmethanethiol | 組成式: | C7 H8 S | SMILES: | SCc1ccccc1 | InChi: | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | 定義日: | 2020-11-13 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | phenylmethanethiol |
|
![PWE PWE](https://data.pdbj.org/pdbjplus/data/cc/svg/PWE.svg) | PWE | 表記: | (2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate | 組成式: | C29 H56 O16 P2 | SMILES: | C1(C(C(OP(O)(O)=O)C(O)C(C1O)O)O)OP(O)(=O)OCC(COC(CCC)=O)OC(CCCCCCCCCCCCCCC)=O | InChi: | InChI=1S/C29H56O16P2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(31)43-21(19-41-22(30)17-4-2)20-42-47(39,40)45-29-26(34)24(32)25(33)28(27(29)35)44-46(36,37)38/h21,24-29,32-35H,3-20H2,1-2H3,(H,39,40)(H2,36,37,38)/t21-,24+,25+,26+,27-,28+,29+/m1/s1 | 定義日: | 2020-04-09 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | (2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate |
|
![PJ8 PJ8](https://data.pdbj.org/pdbjplus/data/cc/svg/PJ8.svg) | PJ8 | 表記: | heptadecane | 組成式: | C17 H36 | SMILES: | CCCCCCCCCCCCCCCCC | InChi: | InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 | 定義日: | 2020-04-20 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | heptadecane |
|
![EZ3 EZ3](https://data.pdbj.org/pdbjplus/data/cc/svg/EZ3.svg) | EZ3 | 表記: | (3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one | 組成式: | C16 H20 O6 | SMILES: | C[CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O)c3C(=O)O2 | InChi: | InChI=1S/C16H20O6/c1-8-3-2-4-12(21-8)15(19)13-6-9-5-10(17)7-11(18)14(9)16(20)22-13/h5,7-8,12-13,15,17-19H,2-4,6H2,1H3/t8-,12+,13+,15+/m0/s1 | 定義日: | 2020-02-26 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | (3~{R})-3-[(~{R})-[(2~{R},6~{S})-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
|
![LQ4 LQ4](https://data.pdbj.org/pdbjplus/data/cc/svg/LQ4.svg) | LQ4 | 表記: | piperlongumine | 組成式: | C17 H19 N O5 | SMILES: | C2C=CC(N(C([C@H]=[C@H]c1cc(OC)c(c(c1)OC)OC)=O)C2)=O | InChi: | InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ | 別名: | 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one | 定義日: | 2019-03-08 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one |
|
![TNW TNW](https://data.pdbj.org/pdbjplus/data/cc/svg/TNW.svg) | TNW | 表記: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one | 組成式: | C17 H16 Cl N3 O | SMILES: | CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13 | InChi: | InChI=1S/C17H16ClN3O/c1-11-5-4-6-13(9-11)21-15-10-12(18)7-8-14(15)16(20(2)3)19-17(21)22/h4-10H,1-3H3 | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one |
|
![TNZ TNZ](https://data.pdbj.org/pdbjplus/data/cc/svg/TNZ.svg) | TNZ | 表記: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline | 組成式: | C15 H11 Cl N2 O | SMILES: | COc1nc2ccc(Cl)cc2c(n1)c3ccccc3 | InChi: | InChI=1S/C15H11ClN2O/c1-19-15-17-13-8-7-11(16)9-12(13)14(18-15)10-5-3-2-4-6-10/h2-9H,1H3 | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 6-chloranyl-2-methoxy-4-phenyl-quinazoline |
|
![TO5 TO5](https://data.pdbj.org/pdbjplus/data/cc/svg/TO5.svg) | TO5 | 表記: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one | 組成式: | C15 H13 Cl N4 O | SMILES: | CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13 | InChi: | InChI=1S/C15H13ClN4O/c1-19(2)14-12-6-5-10(16)8-13(12)20(15(21)18-14)11-4-3-7-17-9-11/h3-9H,1-2H3 | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one |
|
![TO8 TO8](https://data.pdbj.org/pdbjplus/data/cc/svg/TO8.svg) | TO8 | 表記: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one | 組成式: | C10 H10 Cl N3 O | SMILES: | CN(C)C1=NC(=O)Nc2cc(Cl)ccc12 | InChi: | InChI=1S/C10H10ClN3O/c1-14(2)9-7-4-3-6(11)5-8(7)12-10(15)13-9/h3-5H,1-2H3,(H,12,13,15) | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one |
|
![TOW TOW](https://data.pdbj.org/pdbjplus/data/cc/svg/TOW.svg) | TOW | 表記: | 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one | 組成式: | C12 H14 Cl N3 O2 | SMILES: | CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12 | InChi: | InChI=1S/C12H14ClN3O2/c1-15(2)11-9-4-3-8(13)7-10(9)16(5-6-17)12(18)14-11/h3-4,7,17H,5-6H2,1-2H3 | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one |
|
![TQB TQB](https://data.pdbj.org/pdbjplus/data/cc/svg/TQB.svg) | TQB | 表記: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one | 組成式: | C16 H14 Cl N3 O | SMILES: | CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13 | InChi: | InChI=1S/C16H14ClN3O/c1-19(2)15-13-9-8-11(17)10-14(13)20(16(21)18-15)12-6-4-3-5-7-12/h3-10H,1-2H3 | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one |
|
![TQE TQE](https://data.pdbj.org/pdbjplus/data/cc/svg/TQE.svg) | TQE | 表記: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one | 組成式: | C7 H12 N4 O2 | SMILES: | CCOC1=NC(=NC(=O)N1)N(C)C | InChi: | InChI=1S/C7H12N4O2/c1-4-13-7-9-5(11(2)3)8-6(12)10-7/h4H2,1-3H3,(H,8,9,10,12) | 定義日: | 2021-01-12 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one |
|
![U4P U4P](https://data.pdbj.org/pdbjplus/data/cc/svg/U4P.svg) | U4P | 表記: | 5'-deoxyuridine | 組成式: | C9 H12 N2 O5 | SMILES: | O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O | InChi: | InChI=1S/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6-,7-,8-/m1/s1 | 定義日: | 2020-04-16 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 5'-deoxyuridine |
|
![U7S U7S](https://data.pdbj.org/pdbjplus/data/cc/svg/U7S.svg) | U7S | 表記: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one | 組成式: | C20 H21 Br F N3 O S | SMILES: | c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=O)cccc2)s3)C)C(=C)F | InChi: | InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26) | 定義日: | 2020-04-30 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one |
|
![U81 U81](https://data.pdbj.org/pdbjplus/data/cc/svg/U81.svg) | U81 | 表記: | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one | 組成式: | C19 H19 Br2 N3 O2 S | SMILES: | c1(Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs4)=O | InChi: | InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1 | 定義日: | 2020-04-30 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4H)-one |
|
![U9N U9N](https://data.pdbj.org/pdbjplus/data/cc/svg/U9N.svg) | U9N | 表記: | [(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate | 組成式: | C33 H66 N O8 P | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC | InChi: | InChI=1S/C33H66NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m0/s1 | 定義日: | 2021-02-08 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | [(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate |
|
![VLA VLA](https://data.pdbj.org/pdbjplus/data/cc/svg/VLA.svg) | VLA | 表記: | N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid | 組成式: | C20 H23 N7 O5 | SMILES: | C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)cc3)NC(CCC(O)=O)C(=O)O | InChi: | InChI=1S/C20H23N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,14,23H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t14-/m0/s1 | 定義日: | 2020-08-27 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid |
|
![VLD VLD](https://data.pdbj.org/pdbjplus/data/cc/svg/VLD.svg) | VLD | 表記: | (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) | 組成式: | C30 H38 N9 O13 P | SMILES: | N4(C(=O)NC(C(CN2c3c(nc(nc3CCC2CNc1ccc(C(NC(CCC(=O)O)C(=O)O)=O)cc1)N)N)=C4)=O)C5CC(C(COP(=O)(O)O)O5)O | InChi: | InChI=1S/C30H38N9O13P/c31-25-24-18(35-29(32)36-25)6-5-17(10-33-16-3-1-14(2-4-16)26(43)34-19(28(45)46)7-8-23(41)42)38(24)11-15-12-39(30(47)37-27(15)44)22-9-20(40)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,33,40H,5-11,13H2,(H,34,43)(H,41,42)(H,45,46)(H,37,44,47)(H2,48,49,50)(H4,31,32,35,36)/t17-,19+,20+,21-,22-/m1/s1 | 定義日: | 2020-08-27 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) |
|
![VMV VMV](https://data.pdbj.org/pdbjplus/data/cc/svg/VMV.svg) | VMV | 表記: | N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid | 組成式: | C20 H25 N7 O5 | SMILES: | c2(N)nc3CCC(CNc1ccc(C(NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N | InChi: | InChI=1S/C20H25N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,12,14,23-24H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t12-,14-/m0/s1 | 定義日: | 2020-08-28 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid |
|
![VNM VNM](https://data.pdbj.org/pdbjplus/data/cc/svg/VNM.svg) | VNM | 表記: | (2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) | 組成式: | C30 H38 N9 O13 P | SMILES: | C1(=O)N(C=C(C(N1)=O)CN2c4c(N)nc(nc4CCC2CNc3ccc(C(NC(C(=O)O)CCC(O)=O)=O)cc3)N)C5CC(O)C(COP(O)(=O)O)O5 | InChi: | InChI=1S/C30H38N9O13P/c31-25-24-18(35-29(32)36-25)6-5-17(10-33-16-3-1-14(2-4-16)26(43)34-19(28(45)46)7-8-23(41)42)38(24)11-15-12-39(30(47)37-27(15)44)22-9-20(40)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,33,40H,5-11,13H2,(H,34,43)(H,41,42)(H,45,46)(H,37,44,47)(H2,48,49,50)(H4,31,32,35,36)/t17-,19-,20-,21+,22+/m0/s1 | 定義日: | 2020-08-31 | 最終更新日: | 2021-04-16 | 公開日: | 2021-04-21 | 識別子(ID): | (2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) |
|